(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one

C20H34O4 — CID 10735767

IUPAC(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CCC(C)(O)[C@H](O)CO
InChIInChI=1S/C20H34O4/c1-13-6-7-15-18(2,3)16(22)9-10-19(15,4)14(13)8-11-20(5,24)17(23)12-21/h14-15,17,21,23-24H,1,6-12H2,2-5H3/t14-,15-,17-,19+,20?/m1/s1
InChIKeyHJEKXLRWHIPFOH-TVSOLFLYSA-N
MW338.49 g/mol
LogP2.85
Rot. Bonds5

About (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one

(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one (PubChem CID 10735767) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
PubChem CID10735767
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
SMILESC=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CCC(C)(O)[C@H](O)CO
InChIInChI=1S/C20H34O4/c1-13-6-7-15-18(2,3)16(22)9-10-19(15,4)14(13)8-11-20(5,24)17(23)12-21/h14-15,17,21,23-24H,1,6-12H2,2-5H3/t14-,15-,17-,19+,20?/m1/s1
InChIKeyHJEKXLRWHIPFOH-TVSOLFLYSA-N
XLogP2.85
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 162903608
(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 163067616
2-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-(hydroxymethyl)cyclohexa-2,5-diene-1,4-dione
CID 74318726
(3S)-5-[(1S,6R,8aS)-6-bromo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 162959702
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(3S)-5-[(5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 6708597
methyl (1R,4aR,5S,8aR)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 162950880
(2R,3R)-5-[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-hydroxy-3-(hydroxymethyl)pentanoic acid
CID 163067161
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
(2S,4aR,8S,8aS)-8-[(3S)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalen-2-ol
CID 163092938
(8R,10R,14R)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 146159667

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The IUPAC name of (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one (CID 10735767) is (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The canonical SMILES for (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one is C=C1CC[C@@H]2C(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CCC(C)(O)[C@H](O)CO.
What is the InChIKey of (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
The InChIKey is HJEKXLRWHIPFOH-TVSOLFLYSA-N. The full InChI is InChI=1S/C20H34O4/c1-13-6-7-15-18(2,3)16(22)9-10-19(15,4)14(13)8-11-20(5,24)17(23)12-21/h14-15,17,21,23-24H,1,6-12H2,2-5H3/t14-,15-,17-,19+,20?/m1/s1.
What are the key properties of (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one?
(4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one has a molecular weight of 338.49 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,8aS)-1,1,4a-trimethyl-6-methylidene-5-[(4R)-3,4,5-trihydroxy-3-methylpentyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 10735767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).